chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane

C41H58Cl2FNO6S — CID 162739880

IUPACchlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane
SMILESCC.CCCOC(=O)[C@@H](C)C(c1ccc(Cl)cc1)N1C(=O)c2cc([C@](O)(CC)C3CCOCC3)cc(F)c2C1O.CS(C)(C)C.Clc1ccccc1
InChIInChI=1S/C29H35ClFNO6.C6H5Cl.C4H12S.C2H6/c1-4-12-38-28(35)17(3)25(18-6-8-21(30)9-7-18)32-26(33)22-15-20(16-23(31)24(22)27(32)34)29(36,5-2)19-10-13-37-14-11-19;7-6-4-2-1-3-5-6;1-5(2,3)4;1-2/h6-9,15-17,19,25,27,34,36H,4-5,10-14H2,1-3H3;1-5H;1-4H3;1-2H3/t17-,25?,27?,29-;;;/m0.../s1
InChIKeyPPKSDDVXOZCZNO-JYBCLSKDSA-N
MW782.89 g/mol
LogP9.96
Rot. Bonds9

About chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane

chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane (PubChem CID 162739880) has the molecular formula C41H58Cl2FNO6S and a molecular weight of 782.89 g/mol. Its IUPAC name is chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane.

Molecular Properties

Compound Namechlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane
PubChem CID162739880
Molecular FormulaC41H58Cl2FNO6S
Molecular Weight782.89 g/mol
Exact Mass781.33
IUPAC Namechlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane
SMILESCC.CCCOC(=O)[C@@H](C)C(c1ccc(Cl)cc1)N1C(=O)c2cc([C@](O)(CC)C3CCOCC3)cc(F)c2C1O.CS(C)(C)C.Clc1ccccc1
InChIInChI=1S/C29H35ClFNO6.C6H5Cl.C4H12S.C2H6/c1-4-12-38-28(35)17(3)25(18-6-8-21(30)9-7-18)32-26(33)22-15-20(16-23(31)24(22)27(32)34)29(36,5-2)19-10-13-37-14-11-19;7-6-4-2-1-3-5-6;1-5(2,3)4;1-2/h6-9,15-17,19,25,27,34,36H,4-5,10-14H2,1-3H3;1-5H;1-4H3;1-2H3/t17-,25?,27?,29-;;;/m0.../s1
InChIKeyPPKSDDVXOZCZNO-JYBCLSKDSA-N
XLogP9.96
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane with MolForge

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Related Compounds

2-(trimethyl-λ4-sulfanyl)ethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 170152204
2-trimethylsilylethyl (2S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 156666601
(2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoic acid;2-trimethylsilylethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 158652618
prop-2-enyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 135281751
chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid
CID 142440794
chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 156800866
chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane
CID 142440634
(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 170204220
2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
CID 135281582
2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one
CID 159993452
2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 160869449
2-(4-chlorobenzoyl)-3-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid;ethyl (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]propanoate;ethyl (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoate
CID 161160384

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane?
The IUPAC name of chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane (CID 162739880) is chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane.
What is the SMILES notation for chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane?
The canonical SMILES for chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane is CC.CCCOC(=O)[C@@H](C)C(c1ccc(Cl)cc1)N1C(=O)c2cc([C@](O)(CC)C3CCOCC3)cc(F)c2C1O.CS(C)(C)C.Clc1ccccc1.
What is the InChIKey of chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane?
The InChIKey is PPKSDDVXOZCZNO-JYBCLSKDSA-N. The full InChI is InChI=1S/C29H35ClFNO6.C6H5Cl.C4H12S.C2H6/c1-4-12-38-28(35)17(3)25(18-6-8-21(30)9-7-18)32-26(33)22-15-20(16-23(31)24(22)27(32)34)29(36,5-2)19-10-13-37-14-11-19;7-6-4-2-1-3-5-6;1-5(2,3)4;1-2/h6-9,15-17,19,25,27,34,36H,4-5,10-14H2,1-3H3;1-5H;1-4H3;1-2H3/t17-,25?,27?,29-;;;/m0.../s1.
What are the key properties of chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane?
chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane has a molecular weight of 782.89 g/mol, XLogP of 9.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane is sourced from PubChem (CID 162739880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).